6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one

C26H25F2N5O2S — CID 122617120

IUPAC6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one
SMILESO=c1c2ccc(-c3cnc(N4CCSCC4)nc3)cc2n2n1CCCC2c1ccccc1OC(F)F
InChIInChI=1S/C26H25F2N5O2S/c27-25(28)35-23-6-2-1-4-19(23)21-5-3-9-32-24(34)20-8-7-17(14-22(20)33(21)32)18-15-29-26(30-16-18)31-10-12-36-13-11-31/h1-2,4,6-8,14-16,21,25H,3,5,9-13H2
InChIKeyOMKUYITUYDMACE-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.80
Rot. Bonds5

About 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one

6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one (PubChem CID 122617120) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one.

Molecular Properties

Compound Name6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one
PubChem CID122617120
Molecular FormulaC26H25F2N5O2S
Molecular Weight509.58 g/mol
Exact Mass509.17
IUPAC Name6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one
SMILESO=c1c2ccc(-c3cnc(N4CCSCC4)nc3)cc2n2n1CCCC2c1ccccc1OC(F)F
InChIInChI=1S/C26H25F2N5O2S/c27-25(28)35-23-6-2-1-4-19(23)21-5-3-9-32-24(34)20-8-7-17(14-22(20)33(21)32)18-15-29-26(30-16-18)31-10-12-36-13-11-31/h1-2,4,6-8,14-16,21,25H,3,5,9-13H2
InChIKeyOMKUYITUYDMACE-UHFFFAOYSA-N
XLogP4.80
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one?
The IUPAC name of 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one (CID 122617120) is 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one.
What is the SMILES notation for 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one?
The canonical SMILES for 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one is O=c1c2ccc(-c3cnc(N4CCSCC4)nc3)cc2n2n1CCCC2c1ccccc1OC(F)F.
What is the InChIKey of 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one?
The InChIKey is OMKUYITUYDMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c27-25(28)35-23-6-2-1-4-19(23)21-5-3-9-32-24(34)20-8-7-17(14-22(20)33(21)32)18-15-29-26(30-16-18)31-10-12-36-13-11-31/h1-2,4,6-8,14-16,21,25H,3,5,9-13H2.
What are the key properties of 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one?
6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one has a molecular weight of 509.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethoxy)phenyl]-3-(2-thiomorpholin-4-ylpyrimidin-5-yl)-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-one is sourced from PubChem (CID 122617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).